N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C21H16ClN5O — CID 73294502

IUPACN-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)cc1
InChIInChI=1S/C21H16ClN5O/c1-2-19(28)25-13-7-9-14(10-8-13)26-21-24-12-17(22)20(27-21)16-11-23-18-6-4-3-5-15(16)18/h2-12,23H,1H2,(H,25,28)(H,24,26,27)
InChIKeyHIDQBJIUUMDHMC-UHFFFAOYSA-N
MW389.85 g/mol
LogP5.15
Rot. Bonds5

About N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 73294502) has the molecular formula C21H16ClN5O and a molecular weight of 389.85 g/mol. Its IUPAC name is N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID73294502
Molecular FormulaC21H16ClN5O
Molecular Weight389.85 g/mol
Exact Mass389.10
IUPAC NameN-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)cc1
InChIInChI=1S/C21H16ClN5O/c1-2-19(28)25-13-7-9-14(10-8-13)26-21-24-12-17(22)20(27-21)16-11-23-18-6-4-3-5-15(16)18/h2-12,23H,1H2,(H,25,28)(H,24,26,27)
InChIKeyHIDQBJIUUMDHMC-UHFFFAOYSA-N
XLogP5.15
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.85
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Thz1
CID 73602827
4-(1H-indol-3-yl)pyrimidin-2-amine
CID 400433
Thz531
CID 118025540
4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide
CID 16129582
N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[4-(dimethylamino)butanoylamino]benzamide
CID 119081415
2-((4,6-Dimethylpyridin-2-yl)amino)-N-(2-(2-methyl-1H-indol-3-yl)ethyl)pyrimidine-5-carboxamide
CID 145996528
1-(3-chloro-4-fluorophenyl)-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51351031
N-[3-(7H-Pyrrolo[2,3-D]pyrimidin-4-YL)phenyl]-2-propenamide
CID 132277003
5-ethyl-4-(1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 150511766
5-chloro-4-(1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 155557337
1-[[2-fluoro-4-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-3-phenylurea
CID 168278162
1-(4,6-dimethylpyrimidin-2-yl)-2-[2-(1H-indol-3-yl)ethyl]guanidine
CID 2947810

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 73294502) is N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)cc1.
What is the InChIKey of N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is HIDQBJIUUMDHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O/c1-2-19(28)25-13-7-9-14(10-8-13)26-21-24-12-17(22)20(27-21)16-11-23-18-6-4-3-5-15(16)18/h2-12,23H,1H2,(H,25,28)(H,24,26,27).
What are the key properties of N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 389.85 g/mol, XLogP of 5.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 73294502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).